#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238450.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2238450_Fobs loop_ _publ_author_name 'Kritchenkov, Andreii S.' 'Lavnevich, Leonid V.' 'Starova, Galina L.' 'Bokach, Nadezhda A.' 'Kalibabchuk, Valentina A.' _publ_section_title ; Dichloridobis[3-(4-methoxyphenyl)-2-methyl-5-(piperidin-1-yl)-2,3-dihydro-1,2,4-oxadiazole-\kN^4^]platinum(II) ; _journal_coeditor_code XU5715 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m435 _journal_page_last m436 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.072 _cell_angle_gamma 90.000 _cell_length_a 12.7779 _cell_length_b 8.5758 _cell_length_c 15.1086 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.6742 _[local]_cod_data_source_file xu5715Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'l25 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 9454.55 10473.85 82.71 o 4 0 0 46501.68 48366.56 490.23 o 6 0 0 21313.96 20873.21 580.97 o 8 0 0 16978.12 17582.35 463.75 o 10 0 0 10772.88 10866.47 280.81 o 12 0 0 9896.50 9871.61 332.66 o 14 0 0 6377.88 6720.66 302.32 o 16 0 0 5021.80 5140.44 293.15 o 1 1 0 21200.18 21816.84 86.71 o 2 1 0 903.01 958.87 20.12 o 3 1 0 18221.63 18915.98 230.04 o 4 1 0 2791.70 2834.28 44.25 o 5 1 0 11021.37 11118.68 111.73 o 6 1 0 24.61 36.64 9.73 o 7 1 0 22487.42 22596.09 255.13 o 8 1 0 1454.53 1492.14 77.53 o 9 1 0 13434.64 13352.97 184.98 o 10 1 0 985.64 954.52 53.30 o 11 1 0 6111.50 6097.61 139.21 o 12 1 0 70.51 62.33 20.39 o 13 1 0 9909.29 10054.63 223.30 o 14 1 0 272.82 300.79 49.70 o 15 1 0 5369.74 5297.87 247.88 o 16 1 0 38.13 74.88 35.36 o 17 1 0 3490.33 3422.08 190.42 o 0 2 0 976.90 1040.10 52.33 o 1 2 0 5290.84 5454.75 41.76 o 2 2 0 10007.30 10158.03 74.87 o 3 2 0 20.05 43.38 6.85 o 4 2 0 7251.56 7016.97 74.90 o 5 2 0 696.39 770.52 29.63 o 6 2 0 13404.66 13894.39 176.73 o 7 2 0 37.99 31.38 9.13 o 8 2 0 5635.81 5597.45 89.10 o 9 2 0 65.24 29.07 18.20 o 10 2 0 4496.30 4547.97 115.02 o 11 2 0 2.10 6.29 15.71 o 12 2 0 2748.75 2847.57 102.41 o 13 2 0 282.96 216.50 36.07 o 14 2 0 2084.65 2042.43 118.17 o 15 2 0 4.50 -32.35 32.35 o 16 2 0 2235.49 2352.30 144.63 o 17 2 0 43.92 72.32 42.61 o 1 3 0 5917.34 5747.37 64.67 o 2 3 0 399.24 388.82 11.42 o 3 3 0 10683.41 10644.18 85.30 o 4 3 0 28.80 24.99 11.08 o 5 3 0 6419.91 6234.29 96.45 o 6 3 0 692.22 688.50 29.11 o 7 3 0 8535.17 8589.13 105.27 o 8 3 0 221.57 203.00 17.31 o 9 3 0 8693.95 8768.27 111.10 o 10 3 0 68.17 47.93 16.07 o 11 3 0 3592.93 3676.44 111.69 o 12 3 0 205.71 204.97 31.10 o 13 3 0 4561.04 4692.34 139.08 o 14 3 0 54.49 73.18 36.87 o 15 3 0 2225.38 2243.31 167.48 o 16 3 0 46.84 144.97 48.82 o 17 3 0 3015.65 3104.54 154.33 o 0 4 0 20450.14 20462.73 302.26 o 1 4 0 1447.47 1464.68 39.76 o 2 4 0 21936.91 22112.40 115.35 o 3 4 0 13.25 14.53 5.91 o 4 4 0 17068.02 16440.30 151.17 o 5 4 0 1142.97 1096.00 37.20 o 6 4 0 17886.62 17440.01 194.82 o 7 4 0 827.04 867.79 35.28 o 8 4 0 7274.02 7356.83 106.43 o 9 4 0 514.56 501.36 28.74 o 10 4 0 7983.32 8196.31 115.51 o 11 4 0 65.87 72.71 17.71 o 12 4 0 5401.80 5620.29 130.69 o 13 4 0 96.45 94.39 23.91 o 14 4 0 7285.06 7164.70 220.10 o 15 4 0 21.37 40.44 31.98 o 16 4 0 3674.73 3788.30 150.72 o 17 4 0 73.48 4.20 46.80 o 1 5 0 23466.45 24122.58 149.28 o 2 5 0 40.81 43.46 6.82 o 3 5 0 8761.41 8941.47 100.26 o 4 5 0 1214.36 1183.45 60.23 o 5 5 0 18016.38 17889.71 315.38 o 6 5 0 184.64 162.14 49.98 o 7 5 0 6280.32 6180.73 138.49 o 8 5 0 679.17 675.44 39.77 o 9 5 0 7004.00 7103.68 112.81 o 10 5 0 0.94 2.42 13.08 o 11 5 0 6248.73 6482.31 110.61 o 12 5 0 1.27 25.05 16.67 o 13 5 0 5877.31 6040.78 144.59 o 14 5 0 113.94 76.62 27.70 o 15 5 0 3009.74 2921.49 127.89 o 16 5 0 483.60 318.98 60.94 o 0 6 0 5654.57 5502.54 115.46 o 1 6 0 58.56 48.15 11.06 o 2 6 0 4138.70 3990.13 64.48 o 3 6 0 43.81 34.22 9.60 o 4 6 0 6981.33 7042.21 191.26 o 5 6 0 0.22 -1.17 14.73 o 6 6 0 1701.31 1687.74 84.07 o 7 6 0 783.38 737.93 58.87 o 8 6 0 9692.57 9744.57 167.66 o 9 6 0 689.29 653.09 42.51 o 10 6 0 3728.53 3764.06 102.92 o 11 6 0 24.33 23.80 24.76 o 12 6 0 4825.69 4888.01 137.65 o 13 6 0 38.45 27.16 38.97 o 14 6 0 1712.16 1657.61 121.73 o 15 6 0 135.73 74.57 40.90 o 1 7 0 4388.37 4281.00 65.68 o 2 7 0 19.43 13.42 8.55 o 3 7 0 5855.59 5454.22 133.75 o 4 7 0 370.45 350.02 37.88 o 5 7 0 5354.75 5292.17 145.59 o 6 7 0 750.40 719.31 56.82 o 7 7 0 4196.76 4164.08 118.35 o 8 7 0 4.14 23.96 25.41 o 9 7 0 3275.15 3333.19 121.93 o 10 7 0 8.34 1.86 24.51 o 11 7 0 2827.38 2822.63 121.84 o 12 7 0 0.83 16.55 26.40 o 13 7 0 1552.36 1597.46 100.23 o 14 7 0 7.78 -33.23 51.73 o 15 7 0 1804.82 1811.37 185.87 o 0 8 0 6101.30 5960.44 245.00 o 1 8 0 81.51 40.08 23.28 o 2 8 0 9195.37 9052.15 159.71 o 3 8 0 59.84 22.26 19.88 o 4 8 0 9162.43 9099.45 188.02 o 5 8 0 20.79 18.11 18.46 o 6 8 0 4356.71 4252.28 142.26 o 7 8 0 4.10 6.97 33.52 o 8 8 0 6005.66 6075.20 163.11 o 9 8 0 0.81 10.42 23.36 o 10 8 0 4900.21 4942.17 137.07 o 11 8 0 37.21 70.13 31.59 o 12 8 0 2895.72 2997.54 134.84 o 13 8 0 2.30 -56.43 56.43 o 14 8 0 3035.67 2895.60 226.58 o 1 9 0 7061.43 7098.51 206.76 o 2 9 0 75.68 54.97 24.05 o 3 9 0 6270.62 6313.50 244.47 o 4 9 0 0.19 32.59 45.11 o 5 9 0 6894.46 7163.02 302.94 o 6 9 0 88.08 23.07 41.57 o 7 9 0 3772.93 3988.81 240.53 o 8 9 0 0.66 -33.36 44.88 o 9 9 0 4340.82 4111.73 218.78 o 10 9 0 4.36 23.19 34.89 o 11 9 0 4027.51 4212.22 209.69 o 0 10 0 1555.78 1696.43 154.49 o 1 10 0 65.45 12.25 48.54 o 2 10 0 2394.53 2446.16 184.32 o 3 10 0 269.31 308.14 78.33 o 4 10 0 2468.70 2263.78 183.65 o 5 10 0 99.04 56.40 37.60 o 6 10 0 2555.24 2452.06 195.87 o 7 10 0 97.06 147.00 69.09 o 8 10 0 1553.75 1541.93 165.61 o 9 10 0 127.79 59.38 76.92 o 1 11 0 1059.56 1006.18 152.69 o 2 11 0 19.89 -4.37 56.00 o 3 11 0 1377.07 1315.87 147.57 o 4 11 0 1.87 -10.73 43.39 o 5 11 0 1070.71 893.30 132.80 o 6 11 0 35.32 98.68 59.50 o 7 11 0 851.84 1077.28 139.50 o -17 0 1 3176.07 3130.16 239.36 o -15 0 1 3953.52 3974.48 245.19 o -13 0 1 6571.90 6775.79 289.56 o -11 0 1 4494.01 4696.28 215.25 o -9 0 1 15911.06 15765.39 352.97 o -7 0 1 23124.35 23806.06 396.90 o -5 0 1 27543.32 28721.11 492.55 o -3 0 1 36422.54 38196.30 202.43 o 3 0 1 62021.66 67331.88 736.36 o 5 0 1 33504.96 33483.94 642.20 o 7 0 1 21406.12 21704.31 675.29 o 9 0 1 11897.14 11447.71 214.15 o 11 0 1 8711.98 8645.33 205.79 o 13 0 1 13762.28 13722.70 407.03 o 15 0 1 7894.64 8023.80 346.05 o 17 0 1 2408.19 2351.62 208.41 o -17 1 1 291.40 259.76 55.98 o -16 1 1 3244.96 3347.53 166.96 o -15 1 1 283.44 240.54 46.86 o -14 1 1 7019.86 6971.36 219.70 o -13 1 1 81.66 58.26 29.39 o -12 1 1 6631.63 6753.73 151.69 o -11 1 1 151.14 122.26 23.14 o -10 1 1 8400.53 8441.29 153.01 o -9 1 1 1062.94 1083.22 52.48 o -8 1 1 16733.03 17274.42 339.09 o -7 1 1 2636.50 2732.72 71.21 o -6 1 1 13341.93 13392.01 138.47 o -5 1 1 1662.25 1715.65 43.22 o -4 1 1 20462.21 20959.58 250.10 o -3 1 1 497.80 541.92 13.96 o -2 1 1 14000.52 14462.67 94.08 o -1 1 1 8193.02 8228.74 98.31 o 0 1 1 46244.73 49447.73 625.15 o 1 1 1 1757.51 1908.44 27.76 o 2 1 1 3812.50 4145.85 65.84 o 3 1 1 6.52 19.15 8.18 o 4 1 1 27544.07 27695.59 275.32 o 5 1 1 1389.54 1462.14 39.77 o 6 1 1 14757.77 14911.90 154.69 o 7 1 1 283.88 378.75 25.02 o 8 1 1 12042.28 12231.53 186.34 o 9 1 1 27.94 5.22 13.19 o 10 1 1 7388.52 7377.46 147.72 o 11 1 1 192.67 132.69 24.82 o 12 1 1 7418.68 7404.83 164.48 o 13 1 1 1021.66 1038.30 64.91 o 14 1 1 4269.18 4177.80 135.97 o 15 1 1 1.75 24.02 32.26 o 16 1 1 4903.07 4936.86 202.74 o 17 1 1 313.42 378.97 63.22 o -18 2 1 85.47 60.59 65.36 o -17 2 1 3257.51 3561.76 181.86 o -16 2 1 3.01 -29.54 30.64 o -15 2 1 4103.69 4149.46 178.71 o -14 2 1 22.35 15.02 65.54 o -13 2 1 4666.99 4764.04 135.75 o -12 2 1 276.34 250.16 30.86 o -11 2 1 5108.50 5204.18 128.46 o -10 2 1 275.59 257.21 29.23 o -9 2 1 7275.27 7304.02 135.62 o -8 2 1 125.23 143.72 17.82 o -7 2 1 4604.56 4727.18 86.62 o -6 2 1 3.42 4.40 6.92 o -5 2 1 7197.44 7011.67 85.28 o -4 2 1 66.90 78.92 10.00 o -3 2 1 7116.87 7203.48 62.19 o -2 2 1 55.57 54.35 5.14 o -1 2 1 11142.29 11028.70 129.37 o 0 2 1 649.73 605.62 17.95 o 1 2 1 11350.45 11612.59 65.77 o 2 2 1 0.56 20.96 6.80 o 3 2 1 12702.19 12848.76 110.12 o 4 2 1 4.17 13.81 8.91 o 5 2 1 2440.31 2441.81 53.68 o 6 2 1 0.38 5.94 9.03 o 7 2 1 10239.23 10492.49 116.81 o 8 2 1 208.60 229.93 21.37 o 9 2 1 7684.11 7763.11 123.15 o 10 2 1 219.98 195.39 27.49 o 11 2 1 1598.91 1739.47 77.06 o 12 2 1 7.07 7.55 18.39 o 13 2 1 3824.01 3926.93 127.36 o 14 2 1 663.08 669.03 56.78 o 15 2 1 1445.52 1500.65 106.60 o 16 2 1 138.77 175.09 48.34 o 17 2 1 2168.87 2243.45 146.05 o -18 3 1 2308.22 2226.32 211.35 o -17 3 1 16.10 29.08 28.11 o -16 3 1 3375.42 3409.11 143.33 o -15 3 1 2.93 -21.13 43.91 o -14 3 1 4213.86 4244.21 174.05 o -13 3 1 107.34 87.23 31.94 o -12 3 1 3297.09 3580.13 114.22 o -11 3 1 129.00 129.58 23.13 o -10 3 1 9297.16 9386.01 149.34 o -9 3 1 611.63 614.69 34.54 o -8 3 1 7593.75 7904.99 110.60 o -7 3 1 538.35 551.31 27.12 o -6 3 1 11974.67 11927.49 113.18 o -5 3 1 2771.66 3094.17 62.19 o -4 3 1 13700.14 13709.02 130.15 o -3 3 1 560.01 591.53 19.08 o -2 3 1 13771.74 13923.71 152.67 o -1 3 1 1099.18 1175.37 32.93 o 0 3 1 10511.21 10748.66 88.13 o 1 3 1 2747.78 2893.47 49.81 o 2 3 1 17525.74 17668.55 220.56 o 3 3 1 365.68 384.79 27.45 o 4 3 1 3937.00 3766.10 60.96 o 5 3 1 143.56 145.27 13.05 o 6 3 1 9829.08 9665.04 106.10 o 7 3 1 924.76 944.12 33.68 o 8 3 1 4928.00 4956.82 80.18 o 9 3 1 22.70 15.65 15.62 o 10 3 1 6390.67 6339.25 108.45 o 11 3 1 47.15 92.06 25.62 o 12 3 1 4490.18 4655.69 133.47 o 13 3 1 345.93 362.84 36.29 o 14 3 1 4030.61 4023.25 120.05 o 15 3 1 166.38 153.63 34.48 o 16 3 1 2735.77 2699.97 125.39 o 17 3 1 1.51 -25.16 29.58 o -17 4 1 3178.94 3066.21 234.77 o -16 4 1 9.39 -3.26 29.36 o -15 4 1 3057.04 3191.67 132.67 o -14 4 1 26.67 -5.17 24.74 o -13 4 1 5058.59 5079.21 153.16 o -12 4 1 7.41 -6.91 16.26 o -11 4 1 5009.68 5261.15 110.03 o -10 4 1 215.64 219.64 24.07 o -9 4 1 8567.57 8727.79 111.12 o -8 4 1 324.41 366.98 24.69 o -7 4 1 11220.75 11528.42 121.84 o -6 4 1 353.78 345.13 22.02 o -5 4 1 10358.92 10195.47 127.34 o -4 4 1 182.35 201.96 14.25 o -3 4 1 19942.51 20550.74 194.32 o -2 4 1 3.59 9.29 4.44 o -1 4 1 30293.17 31107.15 296.06 o 0 4 1 181.55 226.97 18.55 o 1 4 1 21967.66 21182.15 173.19 o 2 4 1 645.90 655.64 40.11 o 3 4 1 13216.96 12721.32 259.11 o 4 4 1 135.54 68.16 17.06 o 5 4 1 20983.47 20289.30 379.74 o 6 4 1 18.73 13.97 12.72 o 7 4 1 13300.17 13409.45 160.34 o 8 4 1 4.29 2.09 10.47 o 9 4 1 16991.93 17283.67 161.71 o 10 4 1 681.64 667.88 34.33 o 11 4 1 8361.17 8708.48 135.71 o 12 4 1 157.91 110.41 22.20 o 13 4 1 7470.63 7642.33 159.86 o 14 4 1 0.38 -23.58 25.57 o 15 4 1 4311.31 4437.97 154.56 o 16 4 1 167.90 209.29 42.28 o 17 4 1 3828.99 3956.04 264.16 o -16 5 1 1966.51 1703.60 132.75 o -15 5 1 69.92 91.49 39.59 o -14 5 1 3646.64 3529.58 160.47 o -13 5 1 311.74 317.51 36.70 o -12 5 1 4116.73 4383.83 120.97 o -11 5 1 1267.07 1313.86 57.38 o -10 5 1 6185.50 6350.59 102.18 o -9 5 1 1800.55 1848.96 57.47 o -8 5 1 13540.46 13777.81 145.13 o -7 5 1 136.17 139.98 21.10 o -6 5 1 10962.78 11053.94 206.81 o -5 5 1 384.55 321.02 54.01 o -4 5 1 12956.88 13249.78 185.00 o -3 5 1 616.25 564.17 21.29 o -2 5 1 12175.71 11346.71 226.10 o -1 5 1 827.04 841.98 35.87 o 0 5 1 21212.96 21190.97 136.49 o 1 5 1 32.13 35.76 6.79 o 2 5 1 11770.73 11254.25 126.26 o 3 5 1 135.90 144.28 20.89 o 4 5 1 15859.82 15808.44 173.81 o 5 5 1 290.92 290.39 32.29 o 6 5 1 8785.85 8763.80 174.19 o 7 5 1 8.83 6.07 15.16 o 8 5 1 10195.04 10261.75 170.12 o 9 5 1 310.24 314.79 33.45 o 10 5 1 4754.12 4996.27 94.53 o 11 5 1 0.73 -1.05 14.34 o 12 5 1 5180.74 5448.74 107.61 o 13 5 1 1.29 -18.99 18.99 o 14 5 1 5071.76 5113.30 160.49 o 15 5 1 33.80 -2.72 24.73 o 16 5 1 3442.65 3545.05 184.75 o -15 6 1 2414.09 2365.63 152.01 o -14 6 1 1.94 11.36 29.79 o -13 6 1 4689.81 4675.40 164.73 o -12 6 1 270.37 274.59 35.05 o -11 6 1 3779.96 3813.74 117.49 o -10 6 1 161.06 118.34 29.74 o -9 6 1 4262.50 4226.21 102.67 o -8 6 1 1811.94 1784.64 64.90 o -7 6 1 5089.99 5151.17 154.36 o -6 6 1 23.18 -7.46 20.33 o -5 6 1 5847.09 5845.39 125.17 o -4 6 1 2126.42 2056.89 59.58 o -3 6 1 1916.58 1874.77 39.87 o -2 6 1 352.47 338.29 17.94 o -1 6 1 6220.56 6142.47 76.06 o 0 6 1 39.56 26.19 7.20 o 1 6 1 3930.43 3867.08 54.17 o 2 6 1 3.96 -4.30 5.45 o 3 6 1 7558.91 7444.40 141.58 o 4 6 1 49.94 41.16 25.06 o 5 6 1 7406.16 7276.63 157.23 o 6 6 1 1145.08 1145.62 67.67 o 7 6 1 5190.28 5025.55 190.17 o 8 6 1 378.63 378.90 39.75 o 9 6 1 2273.99 2281.15 92.40 o 10 6 1 7.03 31.42 18.51 o 11 6 1 3228.39 3263.01 92.52 o 12 6 1 94.52 109.58 27.35 o 13 6 1 2300.86 2321.65 99.96 o 14 6 1 38.83 28.14 29.14 o 15 6 1 1818.59 1645.59 124.10 o -15 7 1 53.94 172.88 82.73 o -14 7 1 2431.07 2324.81 126.28 o -13 7 1 280.93 266.87 47.08 o -12 7 1 3894.10 3964.29 150.13 o -11 7 1 17.62 0.90 24.19 o -10 7 1 3479.66 3450.37 131.18 o -9 7 1 77.14 117.40 33.09 o -8 7 1 2694.55 2665.92 123.07 o -7 7 1 257.04 232.97 32.65 o -6 7 1 3179.65 3129.00 121.38 o -5 7 1 147.97 119.71 58.73 o -4 7 1 8825.18 8428.54 181.85 o -3 7 1 295.38 322.43 24.50 o -2 7 1 4577.99 4422.14 79.46 o -1 7 1 0.55 4.54 10.03 o 0 7 1 4395.41 4222.73 67.69 o 1 7 1 402.35 397.39 19.65 o 2 7 1 4393.58 4201.42 92.14 o 3 7 1 2.92 0.37 18.00 o 4 7 1 4567.28 4561.30 145.18 o 5 7 1 139.84 108.02 24.11 o 6 7 1 2164.28 2033.98 92.97 o 7 7 1 125.05 158.79 26.62 o 8 7 1 4832.33 4951.76 139.93 o 9 7 1 81.46 84.80 22.02 o 10 7 1 1760.13 1679.53 90.13 o 11 7 1 0.65 -19.92 32.96 o 12 7 1 2770.52 2841.57 109.65 o 13 7 1 10.41 15.59 34.80 o 14 7 1 1214.44 1244.84 130.73 o 15 7 1 19.08 43.51 47.60 o -14 8 1 28.34 44.69 55.43 o -13 8 1 2099.66 2404.06 127.40 o -12 8 1 126.34 157.35 38.48 o -11 8 1 3424.30 3547.81 141.75 o -10 8 1 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